3-methoxy-N-[(2-nitrophenyl)methyl]aniline

C14H14N2O3 — CID 28585602

IUPAC3-methoxy-N-[(2-nitrophenyl)methyl]aniline
SMILESCOc1cccc(NCc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C14H14N2O3/c1-19-13-7-4-6-12(9-13)15-10-11-5-2-3-8-14(11)16(17)18/h2-9,15H,10H2,1H3
InChIKeyMBEMYLKENNDULY-UHFFFAOYSA-N
MW258.28 g/mol
LogP3.22
Rot. Bonds5

About 3-methoxy-N-[(2-nitrophenyl)methyl]aniline

3-methoxy-N-[(2-nitrophenyl)methyl]aniline (PubChem CID 28585602) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 3-methoxy-N-[(2-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name3-methoxy-N-[(2-nitrophenyl)methyl]aniline
PubChem CID28585602
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name3-methoxy-N-[(2-nitrophenyl)methyl]aniline
SMILESCOc1cccc(NCc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C14H14N2O3/c1-19-13-7-4-6-12(9-13)15-10-11-5-2-3-8-14(11)16(17)18/h2-9,15H,10H2,1H3
InChIKeyMBEMYLKENNDULY-UHFFFAOYSA-N
XLogP3.22
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-methoxy-N-[(2-nitrophenyl)methyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-methoxyphenyl)-N-[(2-nitrophenyl)methyl]methanamine
CID 60663527
2-(3-methoxyphenyl)-N-[(2-nitrophenyl)methyl]acetamide
CID 87004950
4-ethyl-3-nitro-N-[(2-nitrophenyl)methyl]aniline
CID 78883010
N-[(2-chlorophenyl)methyl]-3-methoxyaniline
CID 23795463
5-methoxy-N-[(2-nitrophenyl)methyl]pyridin-2-amine
CID 103802148
3-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-5-methoxyaniline
CID 107349380
N-[(3-bromo-5-nitrophenyl)methyl]-3-methoxyaniline
CID 103350517
4-methoxy-2-methyl-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 62872795
N-[(3-methoxyphenyl)methyl]-3-methyl-4-nitroaniline
CID 47264174
4-chloro-N-[(2-methoxyphenyl)methyl]-3-nitroaniline
CID 43425474
6-methoxy-N-[(2-nitrophenyl)methyl]pyridin-2-amine
CID 63591480
2-[(4-methoxy-2-nitroanilino)methyl]phenol
CID 43717858

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[(2-nitrophenyl)methyl]aniline?
The IUPAC name of 3-methoxy-N-[(2-nitrophenyl)methyl]aniline (CID 28585602) is 3-methoxy-N-[(2-nitrophenyl)methyl]aniline.
What is the SMILES notation for 3-methoxy-N-[(2-nitrophenyl)methyl]aniline?
The canonical SMILES for 3-methoxy-N-[(2-nitrophenyl)methyl]aniline is COc1cccc(NCc2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of 3-methoxy-N-[(2-nitrophenyl)methyl]aniline?
The InChIKey is MBEMYLKENNDULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-19-13-7-4-6-12(9-13)15-10-11-5-2-3-8-14(11)16(17)18/h2-9,15H,10H2,1H3.
What are the key properties of 3-methoxy-N-[(2-nitrophenyl)methyl]aniline?
3-methoxy-N-[(2-nitrophenyl)methyl]aniline has a molecular weight of 258.28 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[(2-nitrophenyl)methyl]aniline is sourced from PubChem (CID 28585602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).